Advanced User Support -Update

1. Advanced User Support -Update AmitMajumdar SDSC

2. Outline • Recap of AUS from PY04 IPP • Operational Activities • AUS.ASTA • AUS.ASP • AUS.ASEOT

3. Recap of AUS from PY04 IPP • Advanced Support for TeraGrid Applications (AUS.ASTA) • Advanced Support for Projects (AUS.ASP) • Advanced Support for EOT (AUS.ASEOT)

4. I. Advanced Support for TeraGrid Applications (AUS.ASTA) • Users can request ASTA as a part of their TRAC resource allocation proposal • Quarterly TRAC • Reviewed by TRAC members and recommendation score provided • Scores taken into account to select ASTA projects • Other criteria – • well defined work plan • matching of AUS staff to project • interest of PI staff • Startup/Supplemental ASTA – new concept (Startup cap 0.25 FTE) • Elevating a regular user support activity to be ASTA • The scope of a regular user support activity becomes Startup/Supplemental ASTA level • PI requests startup ASTA or TRAC ASTA at the next quarterly (user support not interrupted) • ~ 15 FTE

5. II. Advanced Support for Projects (AUS.ASP) • Foundation work : e.g. installation of complex software, and associated debugging, optimizing, and interaction with users • Carried out by AUS staff who have expertise in specific domain science • Projects of importance to many (~10) users or user groups • Identified jointly by AUS POCs, AUS staff, users, other TG WGs (XS, US, SGW) • Example projects: • porting, optimizing, and benchmarking widely used scientific applications on TeraGrid machines and providing well documented information for users • providing, usage based, technical documentation on effective use of profiling, tracing tools on TeraGrid machines for single processor and/or parallel performance optimization • enabling users on Track2 systems by analyzing, benchmarking hybrid programming techniques, multi-core programming techniques • providing usage-based visualization, workflow, data analysis/transfer use cases • Construct exemplary scenarios of TeraGrid use for the guidance of users who undertake new projects • ~8 FTEs

6. III. Advanced Support for EOT (AUS.ASEOT) • Prepare and deliver advanced HPC/CI topics in workshops etc. • Provide outreach to user community about AUS • Work with EOT and XS WGs in promoting petascale TG users • Interaction with other (e.g. Datanet etc.) NSF funded CI projects and NSF directorates • ~4 FTE

7. Operational Activities • AUS POCs from every RP site • Biweekly meeting – for management, IPP, reporting, matching of staff to projects etc. • AUS technical staff • Biweekly technical tele/webconference on ASTA and other projects (about 40 attendees; using readytalk) • 3 presentations so far by 9 AUS staff • Technical insight gained by all the staff • Learning about AUS staff expertise • AUS.ASP telecons, discussions, contacting PIs • Created AUS allocation for staff to use for AUS work • aus@teragrid.org email list – has all the AUS staff (total 58 or so) • Wiki webpage has all the telecon minutes, project description etc

8. ASTAs from September 2008 TRAC

9. Startup/Supplemental ASTAs (in Nov) Multiple other startup/supplemental ASTA requests in the work

10. December, 2008 ASTA requests for review • If they all become ASTA projects, total of TRAC and startup/supplemental ASTAs by January will be approx. 25 (target was 25 by third quarter) • Impact of ASTAs as important as meeting the target number • Outreach for ASTAs via news to users and targeted emails

11. AUS.ASP • Starting two projects (will describe one here) • AUS Molecular Dynamics project • AUS staff pool has MD experts and perf tools experts • Project • Port, benchmark, profile widely use MD codes (NAMD, AMBER, GROMACS, CHARMM, LAMMPS etc.) on various TG machines • Assumption: user knows which MD code to use and has experience with MD codes – need help in choosing machine • (if user needs help in deciding which MD code to use – ASTA project) • In a technical doc provide scaling, performance (profiling) results of various benchmarks on various TG machines • Provide compiler, environment options (mvapich version) etc

12. AUS.MD project • Benefit to Molecular Dynamics user community • Optimized versions installed consistently and checked across TG machines • User knows which machine and how much allocation to request for MD • Users can install their own version and cross check • TRAC reviewers can cross check allocation proposal claims • Educate (non-HPC expert) MD users about scaling, performance etc. • Use information in training classes • Give feedback to developers (some AUS staff part of development teams)

13. AUS.MD project • User input is important for such projects • Contacted : • Klaus Schulten(UIUC)  • Adrian Roitberg(U. Florida)  • Greg Voth(U. Utah)   • Tom Cheatham (U. Utah)  • Andy McCammon(UCSD)     • Carlos Simmerling( Stony Brook U.)  • Michael Klein (U. Penn) • Benoit Roux (U. Chicago) • AlekseiAksimentiev (UIUC) • Charlie Brooks (U. Michigan) • David Case (Rutgers)  • Michael Crowley (NREL) • Michael Feig(Michigan State U.) 

14. AUS.MD project • Seven replies so far with detail comments/suggestions • All very encouraging – “extremely important” ,“excellent idea”, “worthwhile important endeavor”, “be careful with the politics” etc. • Some offered to get involved in identifying benchmarks • Suggested to get input from MD community to make sure right benchmarks are chosen • Suggested to realize that scaling is not the main focus – some that scale doesn’t handle “restraints” • Suggested to be ongoing project instead of one time effort since codes/HW changes • Other comments

15. AUS.ASEOT • Ongoing advanced HPC/CI training at various RP sites • ACS symposium entitled "Advancing Computational Chemistry with High Performance Computing: From the Workstation to the Petascale and Beyond“ (Walker, Brown, Cheatam hosts) • Petascale FT workshop with BlueWaters team • Outreach for ASTA/AUS • XSWG, RP petascale user group participation/hosting